methyl 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate

C16H15BrFNO4S — CID 16746522

IUPACmethyl 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C16H15BrFNO4S/c1-23-16(20)14(9-11-5-3-2-4-6-11)19-24(21,22)15-8-7-12(18)10-13(15)17/h2-8,10,14,19H,9H2,1H3
InChIKeyMAQVTMGUCUCFHV-UHFFFAOYSA-N
MW416.27 g/mol
LogP2.65
Rot. Bonds6

About methyl 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate

methyl 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 16746522) has the molecular formula C16H15BrFNO4S and a molecular weight of 416.27 g/mol. Its IUPAC name is methyl 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID16746522
Molecular FormulaC16H15BrFNO4S
Molecular Weight416.27 g/mol
Exact Mass414.99
IUPAC Namemethyl 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C16H15BrFNO4S/c1-23-16(20)14(9-11-5-3-2-4-6-11)19-24(21,22)15-8-7-12(18)10-13(15)17/h2-8,10,14,19H,9H2,1H3
InChIKeyMAQVTMGUCUCFHV-UHFFFAOYSA-N
XLogP2.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate (CID 16746522) is methyl 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1Br.
What is the InChIKey of methyl 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is MAQVTMGUCUCFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO4S/c1-23-16(20)14(9-11-5-3-2-4-6-11)19-24(21,22)15-8-7-12(18)10-13(15)17/h2-8,10,14,19H,9H2,1H3.
What are the key properties of methyl 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate?
methyl 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 416.27 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 16746522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).